Compound Detail
CHEMBL4594350
ADAGRASIB 💊 Approved Drug
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💊 Approved Drug
C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
Basic Information
| ChEMBL ID | CHEMBL4594350 |
| Name | ADAGRASIB |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | PEMUGDMSUDYLHU-ZEQRLZLVSA-N |
| Therapeutic | ✓ Yes |
11
Targets
28
Activities
3
Assay Types
23
PK Parameters
20
Publications
5
Known Names
6
Indications
1
Mechanisms
Molecular Properties
604.1
MW (Da)
4.73
ALogP
8
HBA
0
HBD
88.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2022 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| GTPase KRas inhibitor | INHIBITOR | GTPase KRas | ✓ | ✓ |
Indications
Carcinoma, Non-Small-Cell Lung Neoplasms Colorectal Neoplasms Lung Neoplasms Neoplasm Metastasis Pancreatic Neoplasms
ATC Classification
L01XX77
adagrasib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Activity Summary
IC50 20 meas. best 9.0
EC50 6 meas. best 8.0
Ki 2 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NCI-H358 CHEMBL614135 | IC50 | 9.0 | 8.236 | 1.0 | 5 |
| CDK7/Cyclin H/MNAT1 CHEMBL3038473 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 8.41 | 7.7775 | 3.9 | 4 |
| GTPase KRas CHEMBL2189121 | IC50 | 8.3 | 8.1125 | 5.0 | 4 |
| GTPase KRas CHEMBL2189121 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| SOS1-KRAS CHEMBL5465393 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| von Hippel-Lindau disease tumor suppressor/KRAS CHEMBL5169273 | EC50 | 6.6 | 6.6 | 250.0 | 5 |
| AGS CHEMBL613860 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| PaTu 8988t CHEMBL4296488 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| GTPase KRas CHEMBL2189121 | Ki | 5.43 | 5.43 | 3700.0 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.2 | 5.2 | 6370.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.89 | 4.89 | 12900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 15900.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4470.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 2670.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 19.9 | mL.min-1.kg-1 | Mus musculus |
| CL | 29.6 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 44.2 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 215.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 80.0 | mL.min-1.g-1 | Homo sapiens |
| Cmax | 3989.21 | nM | Mus musculus |
| Cmax | 417.13 | nM | Canis lupus familiaris |
| Cmax | 345.95 | nM | Rattus norvegicus |
| F | 62.9 | % | Mus musculus |
| F | 25.9 | % | Canis lupus familiaris |
| F | 29.7 | % | Rattus norvegicus |
| T1/2 | 1.51 | hr | Mus musculus |
| T1/2 | 7.56 | hr | Canis lupus familiaris |
| T1/2 | 50.0 | hr | Mus musculus |
| T1/2 | 50.0 | hr | Canis lupus familiaris |
| T1/2 | 50.0 | hr | Homo sapiens |
| T1/2 | 2.57 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Canis lupus familiaris |
| Tmax | 2.67 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine